4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline

C21H25FN4O3 — CID 16736234

IUPAC4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline
SMILESCNc1ccc(-c2cn(-c3ccc(OCCOCCOCCF)cc3)nn2)cc1
InChIInChI=1S/C21H25FN4O3/c1-23-18-4-2-17(3-5-18)21-16-26(25-24-21)19-6-8-20(9-7-19)29-15-14-28-13-12-27-11-10-22/h2-9,16,23H,10-15H2,1H3
InChIKeyZTJALKQQMMJFKE-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.36
Rot. Bonds12

About 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline

4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline (PubChem CID 16736234) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline.

Molecular Properties

Compound Name4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline
PubChem CID16736234
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline
SMILESCNc1ccc(-c2cn(-c3ccc(OCCOCCOCCF)cc3)nn2)cc1
InChIInChI=1S/C21H25FN4O3/c1-23-18-4-2-17(3-5-18)21-16-26(25-24-21)19-6-8-20(9-7-19)29-15-14-28-13-12-27-11-10-22/h2-9,16,23H,10-15H2,1H3
InChIKeyZTJALKQQMMJFKE-UHFFFAOYSA-N
XLogP3.36
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-Carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide
CID 44627437
2-[2-[2-[4-[4-[4-(Dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol
CID 16736229
2-[4-[4-[4-(Dimethylamino)phenyl]triazol-1-yl]phenoxy]ethanol
CID 16736230
4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736235
3-[4-[4-[4-(Dimethylamino)phenyl]triazol-1-yl]phenoxy]propan-1-ol
CID 16736236
4-[1-[4-(3-fluoropropoxy)phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736237
4-[1-[4-(2-fluoroethoxy)phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736456
trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164612273
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 164616492
4-(4-Methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
CID 11638573
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine
CID 16187227
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methoxybutan-2-amine
CID 16189801

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline?
The IUPAC name of 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline (CID 16736234) is 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline.
What is the SMILES notation for 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline?
The canonical SMILES for 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline is CNc1ccc(-c2cn(-c3ccc(OCCOCCOCCF)cc3)nn2)cc1.
What is the InChIKey of 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline?
The InChIKey is ZTJALKQQMMJFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-23-18-4-2-17(3-5-18)21-16-26(25-24-21)19-6-8-20(9-7-19)29-15-14-28-13-12-27-11-10-22/h2-9,16,23H,10-15H2,1H3.
What are the key properties of 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline?
4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline has a molecular weight of 400.45 g/mol, XLogP of 3.36, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline is sourced from PubChem (CID 16736234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).